PC-Compounds ::= {
{
id {
id cid 134553
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44
},
element {
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
16,
16,
17,
18,
18,
20,
20,
21,
22,
22,
23,
23,
23
},
aid2 {
19,
22,
44,
6,
9,
16,
15,
17,
36,
19,
22,
39,
7,
8,
24,
12,
14,
11,
25,
26,
10,
27,
28,
14,
19,
29,
13,
17,
13,
18,
15,
30,
20,
31,
32,
33,
34,
21,
35,
21,
37,
38,
23,
40,
41,
42,
43
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 3,
top 7,
bottom 8,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 14,
bottom 19,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 5,
bottom 23,
below 40,
parity any,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44
},
conformers {
{
x {
{ 28718, 10, -4 },
{ 28602, 10, -4 },
{ 6404, 10, -3 },
{ 7392, 10, -3 },
{ 3732, 10, -3 },
{ 63879, 10, -4 },
{ 55219, 10, -4 },
{ 72539, 10, -4 },
{ 55059, 10, -4 },
{ 46038, 10, -4 },
{ 72539, 10, -4 },
{ 55219, 10, -4 },
{ 63879, 10, -4 },
{ 46119, 10, -4 },
{ 6404, 10, -3 },
{ 72757, 10, -4 },
{ 78718, 10, -4 },
{ 46119, 10, -4 },
{ 37359, 10, -4 },
{ 55059, 10, -4 },
{ 46038, 10, -4 },
{ 28641, 10, -4 },
{ 2, 10, 0 },
{ 71273, 10, -4 },
{ 78645, 10, -4 },
{ 7466, 10, -3 },
{ 59069, 10, -4 },
{ 51086, 10, -4 },
{ 40687, 10, -4 },
{ 40786, 10, -4 },
{ 75795, 10, -4 },
{ 78162, 10, -4 },
{ 69719, 10, -4 },
{ 84897, 10, -4 },
{ 40786, 10, -4 },
{ 7678, 10, -3 },
{ 55083, 10, -4 },
{ 40657, 10, -4 },
{ 42678, 10, -4 },
{ 2326, 10, -3 },
{ 16879, 10, -4 },
{ 14643, 10, -4 },
{ 23121, 10, -4 },
{ 23221, 10, -4 }
},
y {
{ 7163, 10, -4 },
{ 37163, 10, -4 },
{ 716, 10, -3 },
{ -34741, 10, -4 },
{ 22196, 10, -4 },
{ -3255, 10, -4 },
{ -8255, 10, -4 },
{ -8255, 10, -4 },
{ 12438, 10, -4 },
{ 723, 10, -3 },
{ -18255, 10, -4 },
{ -18255, 10, -4 },
{ -23255, 10, -4 },
{ -3186, 10, -4 },
{ -3367, 10, -3 },
{ 1206, 10, -3 },
{ -26038, 10, -4 },
{ -23323, 10, -4 },
{ 12196, 10, -4 },
{ -38947, 10, -4 },
{ -33739, 10, -4 },
{ 27163, 10, -4 },
{ 2213, 10, -3 },
{ 938, 10, -4 },
{ -9331, 10, -4 },
{ -2429, 10, -4 },
{ 17167, 10, -4 },
{ 17198, 10, -4 },
{ 4099, 10, -4 },
{ -6348, 10, -4 },
{ 6655, 10, -4 },
{ 15098, 10, -4 },
{ 17465, 10, -4 },
{ -25521, 10, -4 },
{ -20161, 10, -4 },
{ -40242, 10, -4 },
{ -45147, 10, -4 },
{ -36818, 10, -4 },
{ 25317, 10, -4 },
{ 30242, 10, -4 },
{ 27487, 10, -4 },
{ 19009, 10, -4 },
{ 16772, 10, -4 },
{ 40242, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
4,
4,
6,
10,
11,
11,
12,
12,
13,
15,
18,
20,
22
},
aid2 {
15,
17,
24,
19,
13,
17,
13,
18,
15,
20,
21,
21,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 52, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07B30000000000000000000000000000001600000003060
80000000000058C1F000001E00100800000D28E19E063EC0F3C99200A803357754008280203102
2008D9A13864990830EAC0D191842008609600C8C8071080C00E80000040001200001000048000
240000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-N-(1-hydroxyethyl)-7-methyl-6,6a,8,9-tetrahydro-4
H-indolo[4,3-fg]quinoline-9-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-N-(1-hydroxyethyl)-7-methyl-6,6a,8,9-tetrahydro-4
H-indolo[4,3-fg]quinoline-9-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-N-(1-hydroxyethyl)-7-
methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxam
ide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-N-(1-hydroxyethyl)-7-methyl-6,6a,8,9-tetrahydro-4
H-indolo[4,3-fg]quinoline-9-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-N-(1-hydroxyethyl)-7-methyl-6,6a,8,9-tetrahydro-4
H-indolo[4,3-fg]quinoline-9-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(6aR,9R)-N-(1-hydroxyethyl)-7-methyl-6,6a,8,9-tetrahydro-4
H-indolo[4,3-fg]quinoline-9-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H21N3O2/c1-10(22)20-18(23)12-6-14-13-4-3-5-15-
17(13)11(8-19-15)7-16(14)21(2)9-12/h3-6,8,10,12,16,19,22H,7,9H2,1-2H3,(H,20,23
)/t10?,12-,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WYTJZJPVCDWOOI-WPJLSRQMSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 19, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "311.16337692"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H21N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "311.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 684, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "311.16337692"
}
},
count {
heavy-atom 23,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}